Ian Maksimov

Daniil Tiapkin, Artem Agarkov, Nikita Morozov et al.

In this paper, we present gfnx, a fast and scalable package for training and evaluating Generative Flow Networks (GFlowNets) written in JAX. gfnx provides an extensive set of environments and metrics for benchmarking, accompanied with single-file implementations of core objectives for training GFlowNets. We include synthetic hypergrids, multiple sequence generation environments with various editing regimes and particular reward designs for molecular generation, phylogenetic tree construction, Bayesian structure learning, and sampling from the Ising model energy. Across different tasks, gfnx achieves significant wall-clock speedups compared to Pytorch-based benchmarks (such as torchgfn library) and author implementations. For example, gfnx achieves up to 55 times speedup on CPU-based sequence generation environments, and up to 80 times speedup with the GPU-based Bayesian network structure learning setup. Our package provides a diverse set of benchmarks and aims to standardize empirical evaluation and accelerate research and applications of GFlowNets. The library is available on GitHub (https://github.com/d-tiapkin/gfnx) and on pypi (https://pypi.org/project/gfnx/). Documentation is available on https://gfnx.readthedocs.io.

Nikita Morozov, Ian Maksimov, Daniil Tiapkin et al.

Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects from a given probability distribution, potentially known up to a normalizing constant. Instead of working in the object space, GFlowNets proceed by sampling trajectories in an appropriately constructed directed acyclic graph environment, greatly relying on the acyclicity of the graph. In our paper, we revisit the theory that relaxes the acyclicity assumption and present a simpler theoretical framework for non-acyclic GFlowNets in discrete environments. Moreover, we provide various novel theoretical insights related to training with fixed backward policies, the nature of flow functions, and connections between entropy-regularized RL and non-acyclic GFlowNets, which naturally generalize the respective concepts and theoretical results from the acyclic setting. In addition, we experimentally re-examine the concept of loss stability in non-acyclic GFlowNet training, as well as validate our own theoretical findings.